3-(2-Acetylamino-vinylsulfanyl)-6-(1-hydroxy-ethyl)-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid anion; Disodium

ID: ALA3138732

Chembl Id: CHEMBL3138732

PubChem CID: 76315023

Max Phase: Preclinical

Molecular Formula: C13H14N2Na2O5S

Molecular Weight: 312.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[N-]/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H](C(C)O)[C@H]2C1.[Na+].[Na+]

Standard InChI:  InChI=1S/C13H16N2O5S.2Na/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18;;/h3-4,6,8,10,16H,5H2,1-2H3,(H2,14,17,19,20);;/q;2*+1/p-2/b4-3+;;/t6?,8-,10+;;/m1../s1

Standard InChI Key:  JENQURQZIUBPQC-MZMRRAFISA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.35

Molecular Weight (Monoisotopic): 312.0780

AlogP: 0.23

#Rotatable Bonds: 5

Polar Surface Area: 106.94

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.65

CX Basic pKa: ┄

CX LogP: -2.28

CX LogD: -5.61

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: 0.83

References

1. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (2): [PMID:6402596] [10.1021/jm00356a029]

2. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (2): [PMID:6402596] [10.1021/jm00356a029]

3. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (2): [PMID:6402596] [10.1021/jm00356a029]

4. Harada S, Tsubotani S, Asai M, Okonogi K, Kondo M..  (1983)  Synthesis and biological activities of the Z isomers of carbapenem antibiotics.,  26  (5): [PMID:6341590] [10.1021/jm00359a600]

Source

Source(1):

• Scientific Literature